Real Axis and Lifetimes

Concerns any physical issues arising during the setup step (-i option). This includes problems with symmetries, k/q-point sets, and so on. For technical problems (running in parallel, etc), refer to the Technical forum.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, Daniele Varsano

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ypan
Posts: 5
Joined: Tue Sep 07, 2021 1:07 am
Location: Henan Normal University, Xinxiang, China

Real Axis and Lifetimes

Post by ypan » Thu Sep 09, 2021 3:44 am

Dear All,

Recently, I learn the Yambo code and run the example of real-axis GW and lifetimes by latest Yambo-master code. However, how to obtain the beautiful band structures plus the lifetimes as shown in the first picture in this example (http://www.yambo-code.org/wiki/index.ph ... _Lifetimes ). Is it the result of LiF? I have not found the corresponding input and output files about this picture in the website of Yambo.

Anybody would like to give some suggestions or example files to obtain this picture?

Thanks.

Best regards,

Yipeng

HTU

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Daniele Varsano
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Re: Real Axis and Lifetimes

Post by Daniele Varsano » Thu Sep 09, 2021 8:07 am

Dear Yipeng,

the first picture in the tutorial it is just illustrative. I doubt it is LiF, most probably diamond or another semiconductor. Note it seems anyway a GW band structure overexposed to an experimental ARPES spectrum. Whoever has prepared this picture hopefully can provide more details.

Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

ypan
Posts: 5
Joined: Tue Sep 07, 2021 1:07 am
Location: Henan Normal University, Xinxiang, China

Re: Real Axis and Lifetimes

Post by ypan » Thu Sep 09, 2021 8:22 am

Thank you, Daniele.

Hope the people who prepared this picture can provide more details.

It seems that the lifetimes calculation can work well only when the kpoints in the nscf is set as "automatic". It does not work when the K_POINTS is set to the k-point path along high symmetry points.

Thanks.
Dr. Yipeng An
Henan Normal University, Xinxiang, China

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Daniele Varsano
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Re: Real Axis and Lifetimes

Post by Daniele Varsano » Thu Sep 09, 2021 9:16 am

Dear Ypan,
please sign your post with your name and affiliation, this is a rule of the forum and you can dance for all filling your signature in the user profile.

Yes, Yambo needs uniform grids in order to make integration over the Brilluon zone. Eventually you can interpolate your results over a given path.
Best,
Daniele
Dr. Daniele Varsano
S3-CNR Institute of Nanoscience and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu/

ypan
Posts: 5
Joined: Tue Sep 07, 2021 1:07 am
Location: Henan Normal University, Xinxiang, China

Re: Real Axis and Lifetimes

Post by ypan » Thu Sep 09, 2021 11:47 am

Thank you, Daniele.

Best,

Yipeng
Dr. Yipeng An
Henan Normal University, Xinxiang, China

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